Zobrazeno 1 - 10 of 117 pro vyhledávání: '"Anatoly V. Titov"'
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Akademický článek
LIBGRPP: A Library for the Evaluation of Molecular Integrals of the Generalized Relativistic Pseudopotential Operator over Gaussian Functions
Autor: Alexander V. Oleynichenko, Andréi Zaitsevskii, Nikolai S. Mosyagin, Alexander N. Petrov, Ephraim Eliav, Anatoly V. Titov
Publikováno v: Symmetry, Vol 15, Iss 1, p 197 (2023)
Generalized relativistic pseudopotentials (GRPP) of atomic cores implying the use of different potentials for atomic electronic shells with different principal quantum numbers give rise to accurate and reliable relativistic electronic structure model
Externí odkaz: https://doaj.org/article/758d833d97054513956fbdf5fccc714f
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2
Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF2, YbF3, YbCl2 and YbCl3 crystals
Autor: Vera M. Shakhova, Daniil A. Maltsev, Yuriy V. Lomachuk, Nikolai S. Mosyagin, Leonid V. Skripnikov, Anatoly V. Titov
Publikováno v: Physical Chemistry Chemical Physics. 24:19333-19345
Periodic-structure and two-component CTEP embedded cluster studies of YbF2, YbF3, YbCl2, and YbCl3 are performed. The CTEP method reproduces the electron density of ionic–covalent crystals within a small fragment with benchmark accuracy.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7c4f397b8847f4fba8b68be793cb1ac4
https://doi.org/10.1039/d2cp01738e
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5
Quantum-Chemical Model of the Minimal Cluster in Xenotime
Autor: M. E. Bedrina, S. G. Semenov, Anatoly V. Titov, M. V. Makarova
Publikováno v: Russian Journal of General Chemistry. 91:389-392
A quantum-chemical model of the minimal cluster in xenotime has been proposed taking into account the ionic-crystal medium potential. The [YO8]5– cluster includes oxygen atoms from six phosphate anions. Owing to the breaking of the covalent P–O b
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5353be077198628768b3251f8fe45e81
https://doi.org/10.1134/s1070363221030087
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6
Quantum Chemical Study of X@BikPbm, BikPbm∙X, X@SbkSnm, and SbkSnm∙X Clusters
Autor: Anatoly V. Titov, M. E. Bedrina, S. G. Semenov, V. A. Klemeshev
Publikováno v: Russian Journal of General Chemistry. 91:241-250
Clusters (Ih)-(Cd, Hg, Yb)@(Pb12, Sn12), (C5v)-(Ag, Au)@BiPb11, (C5v)-Ag@SbSn11, (D5d)(Ni, Pd, Pt)@Bi2Pb10, (D5d)-Pd@Sb2Sn10, (C3v)-(Pb12, Sn12)·(Pb, Sr, Ba), closo-Bi2Pb10, closo-Bi2Pb4, closo-Sb2Sn4, (Ih)-Bi20, (Ih)-Kr@Bi20, and (Ih)-Ni12Bi20 were
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::19d064055ae009f92a1ea40f7f02d4db
https://doi.org/10.1134/s1070363221020134
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7
Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes
Autor: Anatoly V. Titov, M. E. Bedrina, S. G. Semenov
Publikováno v: Russian Journal of General Chemistry. 90:667-671
The structural parameters of Eu@C60 isomers and the squared electron spin have been calculated using the quantum-chemical DFT (U)PBE0 method with variable quantum numbers MS. The (C2v) isomer (MS = 7/2, = 15.76 a. u.) includes a triatomic EuC2 fragme
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a0765b0140d2a6147643c50087732597
https://doi.org/10.1134/s1070363220040172
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8
Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules
Autor: Anatoly V. Titov, S. G. Semenov, M. E. Bedrina, A. V. Zakharova
Publikováno v: Russian Journal of General Chemistry. 90:287-291
Using the DFT PBE0/SDD method, the structural parameters of the Yb@η2-C60, Yb@η6-C60, Yb@η6-B2C58, and Gd@η6-B3C57 molecules, of corresponding anions (1,4-B2C58)2–, (1,3,5-B3C57)3–, and free radicals BkC60–k were calculated. Ytterbium is co
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f51da01a883ceeb3bd82e283644685a
https://doi.org/10.1134/s1070363220020206
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9
Three-Center Bonds in closo-Sb2Sn10 Clusters
Autor: S. G. Semenov, Anatoly V. Titov, V. A. Klemeshev, M. E. Bedrina
Publikováno v: Russian Journal of General Chemistry. 90:877-879
Using the DFT PBE0 method, bond indices were calculated, and localization of orbitals in the p-, m-, and o-Sb2Sn10 clusters was established. The KSnSnSn indices (0.31–0.41) are larger than the KSnSbSn indices (0.28–0.31); ISnSn ≤ 0.48, ISbSn
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f409a082ffa1ce55908e21a70762d3f
https://doi.org/10.1134/s1070363220050205
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10
Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles
Autor: M. E. Bedrina, S. G. Semenov, Anatoly V. Titov, A. E. Buzin
Publikováno v: Russian Journal of General Chemistry. 89:1424-1432
The DFT (U)PBE0 method was used to calculate the structural parameters of the C5H5Yb·, C5H5Lu, C8H8Lu·, C8H8Yb, (C5H5)2Yb, (C5H5)3Yb, C5H5YbC8H8, C5H5Ce·C8H8, C5H5LuC8H8, (C8H8)2Lu, (C8H8)Ce*, (C8H8)2Ce, (C8H8LuC8H8)2Yb, and (C8H8Ce·C8H8)2Yb mole
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c91acfaefee543c278ae47940d9bb49e
https://doi.org/10.1134/s1070363219070120
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